Related papers: Kinetics and thermodynamics of electron transfer i…
Electron Transfer (ET) reactions are modeled by the dynamics of a quantum two-level system (representing the electronic state) coupled to a thermalized bath of classical harmonic oscillators (representing the nuclei degrees of freedom).…
Solving for the time evolution of a many particle system whose dynamics is governed by Lindblad equation is hard. We extend the use of the transfer matrix approach to a class of Lindblad equations that admit a closed hierarchy of two point…
The complex amplitudes of the electronic wavefunctions on different sites are used as Kramers variables for describing Electron Transfer. The strong coupling of the electronic charge to the many nuclei, ions, dipoles, etc, of the…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
A first principles analysis of an open system thermodynamical Carnot cycle is provided, and the results are compared to those proposed by Gibbs for open systems. The Kelvin-Clausius statement concerning heat transfer for reversible cycles…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…
We present semiclassical approximations to Green's functions of multidimensional systems, extending Gutzwiller's work to the classically forbidden region. Based on steepest-descent integrals over these functions, we derive an instanton…
The theory of energy transfer dynamics of a pair of donor and acceptor molecules located in the plasmonic hot spots is developed by means of the master equation approach and the electromagnetic Green's tensor technique. A nonlocal effect…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
We assume that markovian dynamics on a finite graph enjoys a gauge symmetry under local scalings of the probability density, derive the transformation law for the transition rates and interpret the thermodynamic force as a gauge potential.…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
Kramer's approach to the rate of the thermally activated escape from a metastable state is extended to field theory. Diffusion rate in the 1+1-dimensional Sine-Gordon model as a function of temperature and friction coefficient is evaluated…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of solute-solvent and solvent-solvent interactions based on…
Radiative energy and momentum transfer due to fluctuations of electromagnetic fields arising due to temperature difference between objects is described in terms of the cross-spectral densities of the electromagnetic fields. We derive…